Stability of oxygenated groups on pristine and defective diamond surfaces

The surface functionalization of diamonds has been extensively studied through a variety techniques, such as controlled oxidation. Several oxygen groups have detected on oxidized diamonds, C–O–C (ester), C=O (ketonic), and C–OH (hydroxyl). However, the composition relative concentration these diamond surfaces can be affected by type oxygenation treatment quality. To investigate stability oxygenated at specific surfaces, we evaluated fully atomistic reactive (ReaxFF force field) molecular mechanics (FARMM) simulations, formation energies C=O, C–O–C, pristine defective (110), (111), (311). According to our findings, group lowest energy perfect (110) surface, while is favored surface. As for (111) most stable both surfaces. Similarly, also one defective/perfect (311) In this way, results suggest that if, in film, major exposed facet, adsorbed could either or which would depend level defects.